Mrv0541 02241208502D          

 17 18  0  0  0  0            999 V2000
   -2.1832   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -2.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    1.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    1.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    2.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    1.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032280

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CC1(O)C(=O)NC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO5/c1-17-9(14)5-11(16)7-4-6(13)2-3-8(7)12-10(11)15/h2-4,13,16H,5H2,1H3,(H,12,15)

> <INCHI_KEY>
YPPHXVJCTQPTBV-UHFFFAOYSA-N

> <FORMULA>
C11H11NO5

> <MOLECULAR_WEIGHT>
237.2087

> <EXACT_MASS>
237.063722467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.516485165067117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(3,5-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-0.009825563333333596

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.702955225107095

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.253427448684828

> <JCHEM_PKA_STRONGEST_BASIC>
-4.293344908590368

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
58.421800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(3,5-dihydroxy-2-oxo-1H-indol-3-yl)acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid

> <CAS>
57061-18-4

$$$$